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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Sep-2024 | /BP86/V V04O13-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 8-May-2024 | /CoWO4/CWO_Ecut_conv CWO_ecut400 | Benzidi, Hind | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -99.54953075; eV | |||
 | 16-Jul-2024 | /M_Fe_N_din6_s_c3_024/Ni_Fe_N_din6_s_c3_024 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -613.43160554; eV | |||
| 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_187 disp_187 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61184903; eV | |||
| 20-Jun-2025 | /Mn_proj/Surfaces/112/phonopy/disp_156 disp_156 | Benzidi, Hind | vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex | Single point | DFT | - | -1043.61392112; eV | |||
 | 9-May-2024 | /Cu/BS1/NHC B4 | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GEN | -3536.96320304; Eh | |||
 | 6-Sep-2024 | /BP86/V V06O18-1H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/W W04O15-1H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/V V06O18-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - | |||
 | 6-Sep-2024 | /BP86/V V04O12-0H | Buils, Jordi | ADF; 2019 | Single point | BP86 | TZP | - |
Results 71461-71470 of 104445 (Search time: 0.042 seconds).
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Subject
- 13599 Heterogeneous catalysis
- 12448 Adsorption
- 12178 Transition metals
- 7049 Transition states
- 4273 Supramolecular chemistry
- 4255 Nanostructures
- 4250 Electrochemical CO₂ reduction
- 4232 Conformation analysis
- 4232 N-Oxides
- 3932 Copper
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